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fix interaction_first for density
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mace/tools/model_script_utils.py

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Original file line numberDiff line numberDiff line change
@@ -146,6 +146,11 @@ def _build_model(
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args, model_config, model_config_foundation, heads
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): # pylint: disable=too-many-return-statements
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if args.model == "MACE":
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if args.interaction_first not in [
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"RealAgnosticInteractionBlock",
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"RealAgnosticDensityInteractionBlock",
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]:
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args.interaction_first = "RealAgnosticInteractionBlock"
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return modules.ScaleShiftMACE(
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**model_config,
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pair_repulsion=args.pair_repulsion,

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